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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:31:57 UTC
Update Date2019-07-23 06:23:26 UTC
HMDB IDHMDB0037292
Secondary Accession Numbers
  • HMDB37292
Metabolite Identification
Common Name2-Butyl-3-phenyl-2-propen-1-al
Description2-Butyl-3-phenyl-2-propen-1-al is a food flavorant.
Structure
Data?1563863006
Synonyms
ValueSource
2-(Phenylmethylene)-hexanalHMDB
2-(Phenylmethylene)hexanalHMDB
2-(Phenylmethylene)hexanal, 9ciHMDB
2-BenzylidenehexanalHMDB
a-ButylcinnamaldehydeHMDB
alpha-Butyl-beta-phenylacroleinHMDB
alpha-Butyl-cinnamaldehydeHMDB
alpha-ButylcinnamaldehydeHMDB
alpha-Butylcinnamic aldehydeHMDB
alpha-N-Butyl-beta-phenylacroleinHMDB
Butyl cinnamic aldehydeHMDB
FEMA 2191HMDB
Chemical FormulaC13H16O
Average Molecular Weight188.2655
Monoisotopic Molecular Weight188.120115134
IUPAC Name(2Z)-2-(phenylmethylidene)hexanal
Traditional Name(2Z)-2-(phenylmethylidene)hexanal
CAS Registry Number7492-44-6
SMILES
CCCC\C(C=O)=C\C1=CC=CC=C1
InChI Identifier
InChI=1S/C13H16O/c1-2-3-7-13(11-14)10-12-8-5-4-6-9-12/h4-6,8-11H,2-3,7H2,1H3/b13-10-
InChI KeyGFBCBQNBXRPRQD-RAXLEYEMSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as cinnamaldehydes. These are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamaldehydes
Sub ClassNot Available
Direct ParentCinnamaldehydes
Alternative Parents
Substituents
  • Cinnamaldehyde
  • Benzenoid
  • Monocyclic benzene moiety
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.024 g/LALOGPS
logP3.49ALOGPS
logP3.71ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity60.29 m³·mol⁻¹ChemAxon
Polarizability22.51 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-7900000000-c5350e320cb167db778dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-8b18c6e250c08dd418dbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052v-9600000000-7eb106f7cd02f6a5c886JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-6856d8c3d422aea54b92JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-39dac3ddf52589e47420JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0900000000-e5c521c0401da4c6404dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-3900000000-abc80c5e220f31fa3465JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016311
KNApSAcK IDNot Available
Chemspider ID19540134
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5853596
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .